Density functional: OLYP
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
| # | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | antdimer | ant | 1 | -2 | -9.15 | 42.55 | 10.26 | 2.13 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -18.93 | 4.20 | 9.31 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 16.47 | 3.91 | 1.16 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 31.09 | 6.28 | 1.65 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -7.04 | -0.03 | 0.25 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -32.28 | 0.22 | 0.17 | ||
| MD | 5.31 | 4.14 | 2.45 | |||||||
| MAD | 24.73 | 4.15 | 2.45 | |||||||
| RMSD | 27.38 | 5.44 | 3.99 | |||||||